4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline

C78H104N2O2 — CID 87442215

About 4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline

4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline (PubChem CID 87442215) has the molecular formula C78H104N2O2 and a molecular weight of 1101.70 g/mol. Its IUPAC name is 4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
• PubChem CID: 87442215
• Molecular Formula: C78H104N2O2
• Molecular Weight: 1101.70 g/mol
• Exact Mass: 1100.81
• IUPAC Name: 4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
• SMILES: CCCCCCCCOc1cc(C#Cc2ccc(C#Cc3ccc(N(CCCCCC)CCCCCC)cc3)cc2)c(OCCCCCCCC)cc1C#Cc1ccc(C#Cc2ccc(N(CCCCCC)CCCCCC)cc2)cc1
• InChI: InChI=1S/C78H104N2O2/c1-7-13-19-25-27-33-63-81-77-65-74(54-48-70-43-37-68(38-44-70)40-46-72-51-57-76(58-52-72)80(61-31-23-17-11-5)62-32-24-18-12-6)78(82-64-34-28-26-20-14-8-2)66-73(77)53-47-69-41-35-67(36-42-69)39-45-71-49-55-75(56-50-71)79(59-29-21-15-9-3)60-30-22-16-10-4/h35-38,41-44,49-52,55-58,65-66H,7-34,59-64H2,1-6H3
• InChIKey: BVKPYWYKTWYPAP-UHFFFAOYSA-N
• XLogP: 20.70
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 38
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.70
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline?

The IUPAC name of 4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline (CID 87442215) is 4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline.

What is the SMILES notation for 4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline?

The canonical SMILES for 4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline is CCCCCCCCOc1cc(C#Cc2ccc(C#Cc3ccc(N(CCCCCC)CCCCCC)cc3)cc2)c(OCCCCCCCC)cc1C#Cc1ccc(C#Cc2ccc(N(CCCCCC)CCCCCC)cc2)cc1.

What is the InChIKey of 4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline?

The InChIKey is BVKPYWYKTWYPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H104N2O2/c1-7-13-19-25-27-33-63-81-77-65-74(54-48-70-43-37-68(38-44-70)40-46-72-51-57-76(58-52-72)80(61-31-23-17-11-5)62-32-24-18-12-6)78(82-64-34-28-26-20-14-8-2)66-73(77)53-47-69-41-35-67(36-42-69)39-45-71-49-55-75(56-50-71)79(59-29-21-15-9-3)60-30-22-16-10-4/h35-38,41-44,49-52,55-58,65-66H,7-34,59-64H2,1-6H3.

What are the key properties of 4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline?

4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline has a molecular weight of 1101.70 g/mol, XLogP of 20.70, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline is sourced from PubChem (CID 87442215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).